N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide

C19H15FN4O5S — CID 3276414

IUPACN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)(=O)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H15FN4O5S/c1-11-14(3-2-4-17(11)24(26)27)19(25)21-18-15-9-30(28,29)10-16(15)22-23(18)13-7-5-12(20)6-8-13/h2-8H,9-10H2,1H3,(H,21,25)
InChIKeyIQWFIKFTEBGZCK-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.91
Rot. Bonds4

About N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide

N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide (PubChem CID 3276414) has the molecular formula C19H15FN4O5S and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
PubChem CID3276414
Molecular FormulaC19H15FN4O5S
Molecular Weight430.42 g/mol
Exact Mass430.07
IUPAC NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)(=O)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H15FN4O5S/c1-11-14(3-2-4-17(11)24(26)27)19(25)21-18-15-9-30(28,29)10-16(15)22-23(18)13-7-5-12(20)6-8-13/h2-8H,9-10H2,1H3,(H,21,25)
InChIKeyIQWFIKFTEBGZCK-UHFFFAOYSA-N
XLogP2.91
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
CID 4174562
4-methyl-3-nitro-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4277843
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
CID 40869132
4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5101582
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4583215
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4583488
2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide
CID 4591251
4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 3332447
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40869398
3-methyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5066283
2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 11883775
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-methylpropyl)oxamide
CID 16813128

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide (CID 3276414) is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)(=O)C3)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is IQWFIKFTEBGZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O5S/c1-11-14(3-2-4-17(11)24(26)27)19(25)21-18-15-9-30(28,29)10-16(15)22-23(18)13-7-5-12(20)6-8-13/h2-8H,9-10H2,1H3,(H,21,25).
What are the key properties of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide?
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 430.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 3276414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).